12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one

C31H29FN6O3 — CID 162669649

IUPAC12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1C2CCC1CN(c1nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc13)oc1cccc(F)c14)C2
InChIInChI=1S/C31H29FN6O3/c1-5-24(39)37-18-9-10-19(37)15-36(14-18)29-20-13-23-27(25-21(32)7-6-8-22(25)41-23)34-30(20)38(31(40)35-29)28-17(4)11-12-33-26(28)16(2)3/h5-8,11-13,16,18-19H,1,9-10,14-15H2,2-4H3
InChIKeyNKPJGSYGAZLNQH-UHFFFAOYSA-N
MW552.61 g/mol
LogP5.01
Rot. Bonds4

About 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one

12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one (PubChem CID 162669649) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one.

Molecular Properties

Compound Name12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
PubChem CID162669649
Molecular FormulaC31H29FN6O3
Molecular Weight552.61 g/mol
Exact Mass552.23
IUPAC Name12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one
SMILESC=CC(=O)N1C2CCC1CN(c1nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc13)oc1cccc(F)c14)C2
InChIInChI=1S/C31H29FN6O3/c1-5-24(39)37-18-9-10-19(37)15-36(14-18)29-20-13-23-27(25-21(32)7-6-8-22(25)41-23)34-30(20)38(31(40)35-29)28-17(4)11-12-33-26(28)16(2)3/h5-8,11-13,16,18-19H,1,9-10,14-15H2,2-4H3
InChIKeyNKPJGSYGAZLNQH-UHFFFAOYSA-N
XLogP5.01
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The IUPAC name of 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one (CID 162669649) is 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one.
What is the SMILES notation for 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The canonical SMILES for 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one is C=CC(=O)N1C2CCC1CN(c1nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc4c(cc13)oc1cccc(F)c14)C2.
What is the InChIKey of 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
The InChIKey is NKPJGSYGAZLNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-5-24(39)37-18-9-10-19(37)15-36(14-18)29-20-13-23-27(25-21(32)7-6-8-22(25)41-23)34-30(20)38(31(40)35-29)28-17(4)11-12-33-26(28)16(2)3/h5-8,11-13,16,18-19H,1,9-10,14-15H2,2-4H3.
What are the key properties of 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one?
12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one has a molecular weight of 552.61 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-7-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-17-oxa-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,8,11(16),12,14-heptaen-6-one is sourced from PubChem (CID 162669649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).