(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

C27H36ClFN6O3 — CID 169414749

IUPAC(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(CCn2cc(Cl)cn2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C27H36ClFN6O3/c1-18(2)23-16-33(11-12-34-15-20(28)14-31-34)17-25(36)30-9-3-5-19-7-8-22(29)21(13-19)27(38)35-10-4-6-24(35)26(37)32-23/h7-8,13-15,18,23-24H,3-6,9-12,16-17H2,1-2H3,(H,30,36)(H,32,37)/t23-,24-/m0/s1
InChIKeyRCHXPXKTYJDQJB-ZEQRLZLVSA-N
MW547.08 g/mol
LogP2.49
Rot. Bonds4

About (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione

(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (PubChem CID 169414749) has the molecular formula C27H36ClFN6O3 and a molecular weight of 547.08 g/mol. Its IUPAC name is (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.

Molecular Properties

Compound Name(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
PubChem CID169414749
Molecular FormulaC27H36ClFN6O3
Molecular Weight547.08 g/mol
Exact Mass546.25
IUPAC Name(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione
SMILESCC(C)[C@@H]1CN(CCn2cc(Cl)cn2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C27H36ClFN6O3/c1-18(2)23-16-33(11-12-34-15-20(28)14-31-34)17-25(36)30-9-3-5-19-7-8-22(29)21(13-19)27(38)35-10-4-6-24(35)26(37)32-23/h7-8,13-15,18,23-24H,3-6,9-12,16-17H2,1-2H3,(H,30,36)(H,32,37)/t23-,24-/m0/s1
InChIKeyRCHXPXKTYJDQJB-ZEQRLZLVSA-N
XLogP2.49
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The IUPAC name of (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione (CID 169414749) is (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione.
What is the SMILES notation for (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The canonical SMILES for (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is CC(C)[C@@H]1CN(CCn2cc(Cl)cn2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
The InChIKey is RCHXPXKTYJDQJB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H36ClFN6O3/c1-18(2)23-16-33(11-12-34-15-20(28)14-31-34)17-25(36)30-9-3-5-19-7-8-22(29)21(13-19)27(38)35-10-4-6-24(35)26(37)32-23/h7-8,13-15,18,23-24H,3-6,9-12,16-17H2,1-2H3,(H,30,36)(H,32,37)/t23-,24-/m0/s1.
What are the key properties of (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione?
(7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione has a molecular weight of 547.08 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R)-12-[2-(4-chloropyrazol-1-yl)ethyl]-22-fluoro-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-triene-2,8,14-trione is sourced from PubChem (CID 169414749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).