4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide

C31H26F2N6O4 — CID 171853260

IUPAC4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
SMILESC=CC(=O)Nc1ccc2c(c1)OCCn1c-2c(-c2ccc(C(=O)NC3CC(F)(F)C3)c(OC)c2)c2c(N)ncc(C#N)c21
InChIInChI=1S/C31H26F2N6O4/c1-3-24(40)37-18-5-7-20-23(11-18)43-9-8-39-27-17(14-34)15-36-29(35)26(27)25(28(20)39)16-4-6-21(22(10-16)42-2)30(41)38-19-12-31(32,33)13-19/h3-7,10-11,15,19H,1,8-9,12-13H2,2H3,(H2,35,36)(H,37,40)(H,38,41)
InChIKeyZGZNIADVZNCECE-UHFFFAOYSA-N
MW584.58 g/mol
LogP4.88
Rot. Bonds6

About 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide

4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide (PubChem CID 171853260) has the molecular formula C31H26F2N6O4 and a molecular weight of 584.58 g/mol. Its IUPAC name is 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide.

Molecular Properties

Compound Name4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
PubChem CID171853260
Molecular FormulaC31H26F2N6O4
Molecular Weight584.58 g/mol
Exact Mass584.20
IUPAC Name4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide
SMILESC=CC(=O)Nc1ccc2c(c1)OCCn1c-2c(-c2ccc(C(=O)NC3CC(F)(F)C3)c(OC)c2)c2c(N)ncc(C#N)c21
InChIInChI=1S/C31H26F2N6O4/c1-3-24(40)37-18-5-7-20-23(11-18)43-9-8-39-27-17(14-34)15-36-29(35)26(27)25(28(20)39)16-4-6-21(22(10-16)42-2)30(41)38-19-12-31(32,33)13-19/h3-7,10-11,15,19H,1,8-9,12-13H2,2H3,(H2,35,36)(H,37,40)(H,38,41)
InChIKeyZGZNIADVZNCECE-UHFFFAOYSA-N
XLogP4.88
TPSA144.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.58
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide with MolForge

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Related Compounds

4-[4-amino-7-cyano-2-[4-(2-fluoroprop-2-enoylamino)-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-3-yl]-N-cyclopropyl-2-methoxybenzamide
CID 171617589
4-[4-amino-7-cyano-2-[4-(prop-2-enoylamino)phenyl]-1H-pyrrolo[3,2-c]pyridin-3-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592511
N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyrimidin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617707
N-[4-[4-amino-3-[4-(5-chloro-4-methylpyrimidin-2-yl)oxy-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]-3-chlorophenyl]prop-2-enamide
CID 171617790
N-[4-[4-amino-7-cyano-3-(4-cyclohexyloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617397
N-[4-[4-amino-7-cyano-3-(3-fluoro-4-pyridin-2-yloxyphenyl)-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617721
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-methoxybenzamide
CID 171617755
N-[4-[4-amino-3-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]-3-fluorophenyl]-7-cyano-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171853326
4-[4-amino-6-[2-methoxy-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592546
N-[4-[4-amino-7-cyano-3-[3,5-difluoro-4-(5-fluoro-4-methylpyrimidin-2-yl)oxyphenyl]-1-methylpyrrolo[3,2-c]pyridin-2-yl]phenyl]prop-2-enamide
CID 171617422
4-[4-amino-6-[4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-N-(2-fluoroethyl)-2-methoxybenzamide
CID 171617828
4-[4-amino-6-[2-methyl-4-(prop-2-enoylamino)phenyl]pyrazolo[5,1-f][1,2,4]triazin-5-yl]-2-methoxy-N-(1,2,2-trifluoroethyl)benzamide
CID 175592521

Frequently Asked Questions

What is the IUPAC name of 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The IUPAC name of 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide (CID 171853260) is 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide.
What is the SMILES notation for 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The canonical SMILES for 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide is C=CC(=O)Nc1ccc2c(c1)OCCn1c-2c(-c2ccc(C(=O)NC3CC(F)(F)C3)c(OC)c2)c2c(N)ncc(C#N)c21.
What is the InChIKey of 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
The InChIKey is ZGZNIADVZNCECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O4/c1-3-24(40)37-18-5-7-20-23(11-18)43-9-8-39-27-17(14-34)15-36-29(35)26(27)25(28(20)39)16-4-6-21(22(10-16)42-2)30(41)38-19-12-31(32,33)13-19/h3-7,10-11,15,19H,1,8-9,12-13H2,2H3,(H2,35,36)(H,37,40)(H,38,41).
What are the key properties of 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide?
4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide has a molecular weight of 584.58 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-amino-13-cyano-5-(prop-2-enoylamino)-8-oxa-11,15-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-18-yl]-N-(3,3-difluorocyclobutyl)-2-methoxybenzamide is sourced from PubChem (CID 171853260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).