2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

C19H20N4O2 — CID 140575583

IUPAC2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2cnccc2-c2ccnc1c2
InChIInChI=1S/C19H20N4O2/c1-12(19(20)25)14-4-2-3-5-18(24)23-17-11-21-8-7-15(17)13-6-9-22-16(14)10-13/h6-11,14H,1-5H2,(H2,20,25)(H,23,24)/t14-/m0/s1
InChIKeyAELYLLMNWKKDPW-AWEZNQCLSA-N
MW336.40 g/mol
LogP2.78
Rot. Bonds2

About 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide

2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (PubChem CID 140575583) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.

Molecular Properties

Compound Name2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
PubChem CID140575583
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide
SMILESC=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2cnccc2-c2ccnc1c2
InChIInChI=1S/C19H20N4O2/c1-12(19(20)25)14-4-2-3-5-18(24)23-17-11-21-8-7-15(17)13-6-9-22-16(14)10-13/h6-11,14H,1-5H2,(H2,20,25)(H,23,24)/t14-/m0/s1
InChIKeyAELYLLMNWKKDPW-AWEZNQCLSA-N
XLogP2.78
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(14S)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2,4,6,15-pentaen-14-yl]prop-2-enamide
CID 140602272
ethyl 7,13-dioxo-8,12,20-triazatetracyclo[17.3.1.02,11.04,9]tricosa-1(23),2(11),3,5,9,19,21-heptaene-18-carboxylate
CID 129101967
[(13S)-3-(difluoromethyl)-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]carbamic acid
CID 146371656
2-methoxyethyl N-[14-[[4-(aminomethyl)-3-cyclopropylbenzoyl]amino]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 155305898
ethyl (12Z)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carboxylate
CID 129102383
3-(2-oxo-1,3-dihydroindol-5-yl)pyridine-4-carboxamide
CID 175778528
(4R)-1'-[(12Z,15R)-5-amino-9-oxo-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,12,16,18-heptaene-15-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 129102161
1H-1,7-naphthyridine-2,4-dione
CID 125415230
tert-butyl N-[(10R,11E,14S)-10-methyl-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaen-14-yl]carbamate
CID 131736625
2-[(2R)-7-oxoazepan-2-yl]pyridine-4-carboxylic acid
CID 97033317
ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 145303889
ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate
CID 157416552

Frequently Asked Questions

What is the IUPAC name of 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The IUPAC name of 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide (CID 140575583) is 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide.
What is the SMILES notation for 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The canonical SMILES for 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is C=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2cnccc2-c2ccnc1c2.
What is the InChIKey of 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
The InChIKey is AELYLLMNWKKDPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-12(19(20)25)14-4-2-3-5-18(24)23-17-11-21-8-7-15(17)13-6-9-22-16(14)10-13/h6-11,14H,1-5H2,(H2,20,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide?
2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(14S)-9-oxo-5,8,16-triazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]prop-2-enamide is sourced from PubChem (CID 140575583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).