1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide

C85H93F3N16O5 — CID 161382946

IUPAC1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide
SMILESCC(=O)C[C@H](c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCOc1c(C)cc2cccnc2c1N1CCCN(C(C(C)=O)c2ccn(-c3ccccc3)n2)CC1.NC(=O)C(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1
InChIInChI=1S/C30H35N5O.C29H33N5O2.C26H25F3N6O2/c1-22(2)25-20-24-9-7-13-31-30(24)29(21-25)34-15-8-14-33(17-18-34)28(19-23(3)36)27-12-16-35(32-27)26-10-5-4-6-11-26;1-4-36-29-21(2)20-23-10-8-14-30-26(23)28(29)33-16-9-15-32(18-19-33)27(22(3)35)25-13-17-34(31-25)24-11-6-5-7-12-24;27-26(28,29)37-21-10-9-18-6-4-12-31-22(18)24(21)34-14-5-13-33(16-17-34)23(25(30)36)20-11-15-35(32-20)19-7-2-1-3-8-19/h4-7,9-13,16,20-22,28H,8,14-15,17-19H2,1-3H3;5-8,10-14,17,20,27H,4,9,15-16,18-19H2,1-3H3;1-4,6-12,15,23H,5,13-14,16-17H2,(H2,30,36)/t28-;;/m1../s1
InChIKeyVRYORWMTLWTLEV-QDSLRZTOSA-N
MW1475.78 g/mol
LogP14.80
Rot. Bonds20

About 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide

1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide (PubChem CID 161382946) has the molecular formula C85H93F3N16O5 and a molecular weight of 1475.78 g/mol. Its IUPAC name is 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide
PubChem CID161382946
Molecular FormulaC85H93F3N16O5
Molecular Weight1475.78 g/mol
Exact Mass1474.75
IUPAC Name1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide
SMILESCC(=O)C[C@H](c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCOc1c(C)cc2cccnc2c1N1CCCN(C(C(C)=O)c2ccn(-c3ccccc3)n2)CC1.NC(=O)C(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1
InChIInChI=1S/C30H35N5O.C29H33N5O2.C26H25F3N6O2/c1-22(2)25-20-24-9-7-13-31-30(24)29(21-25)34-15-8-14-33(17-18-34)28(19-23(3)36)27-12-16-35(32-27)26-10-5-4-6-11-26;1-4-36-29-21(2)20-23-10-8-14-30-26(23)28(29)33-16-9-15-32(18-19-33)27(22(3)35)25-13-17-34(31-25)24-11-6-5-7-12-24;27-26(28,29)37-21-10-9-18-6-4-12-31-22(18)24(21)34-14-5-13-33(16-17-34)23(25(30)36)20-11-15-35(32-20)19-7-2-1-3-8-19/h4-7,9-13,16,20-22,28H,8,14-15,17-19H2,1-3H3;5-8,10-14,17,20,27H,4,9,15-16,18-19H2,1-3H3;1-4,6-12,15,23H,5,13-14,16-17H2,(H2,30,36)/t28-;;/m1../s1
InChIKeyVRYORWMTLWTLEV-QDSLRZTOSA-N
XLogP14.80
TPSA207.26 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.78
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide (CID 161382946) is 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide is CC(=O)C[C@H](c1ccn(-c2ccccc2)n1)N1CCCN(c2cc(C(C)C)cc3cccnc23)CC1.CCOc1c(C)cc2cccnc2c1N1CCCN(C(C(C)=O)c2ccn(-c3ccccc3)n2)CC1.NC(=O)C(c1ccn(-c2ccccc2)n1)N1CCCN(c2c(OC(F)(F)F)ccc3cccnc23)CC1.
What is the InChIKey of 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is VRYORWMTLWTLEV-QDSLRZTOSA-N. The full InChI is InChI=1S/C30H35N5O.C29H33N5O2.C26H25F3N6O2/c1-22(2)25-20-24-9-7-13-31-30(24)29(21-25)34-15-8-14-33(17-18-34)28(19-23(3)36)27-12-16-35(32-27)26-10-5-4-6-11-26;1-4-36-29-21(2)20-23-10-8-14-30-26(23)28(29)33-16-9-15-32(18-19-33)27(22(3)35)25-13-17-34(31-25)24-11-6-5-7-12-24;27-26(28,29)37-21-10-9-18-6-4-12-31-22(18)24(21)34-14-5-13-33(16-17-34)23(25(30)36)20-11-15-35(32-20)19-7-2-1-3-8-19/h4-7,9-13,16,20-22,28H,8,14-15,17-19H2,1-3H3;5-8,10-14,17,20,27H,4,9,15-16,18-19H2,1-3H3;1-4,6-12,15,23H,5,13-14,16-17H2,(H2,30,36)/t28-;;/m1../s1.
What are the key properties of 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide?
1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 1475.78 g/mol, XLogP of 14.80, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-ethoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-1-(1-phenylpyrazol-3-yl)propan-2-one;(4R)-4-(1-phenylpyrazol-3-yl)-4-[4-(6-propan-2-ylquinolin-8-yl)-1,4-diazepan-1-yl]butan-2-one;2-(1-phenylpyrazol-3-yl)-2-[4-[7-(trifluoromethoxy)quinolin-8-yl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 161382946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).