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

C18H20N4O2 — CID 140602272

IUPAC2-[(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
SMILESC=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C18H20N4O2/c1-11(17(19)24)12-6-3-5-9-16(23)21-14-8-4-2-7-13(14)15-10-20-18(12)22-15/h2,4,7-8,10,12H,1,3,5-6,9H2,(H2,19,24)(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyUVJASBHRQOAIJG-LBPRGKRZSA-N
MW324.38 g/mol
LogP2.71
Rot. Bonds2

About 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

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 (PubChem CID 140602272) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID140602272
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[(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
SMILESC=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2ccccc2-c2cnc1[nH]2
InChIInChI=1S/C18H20N4O2/c1-11(17(19)24)12-6-3-5-9-16(23)21-14-8-4-2-7-13(14)15-10-20-18(12)22-15/h2,4,7-8,10,12H,1,3,5-6,9H2,(H2,19,24)(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyUVJASBHRQOAIJG-LBPRGKRZSA-N
XLogP2.71
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
(4R)-1'-[(14S)-5-amino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carbonyl]-6-chlorospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-2-one
CID 145303920
methyl N-[14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 129102003
methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 129101939
(14-formamido-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl) nitrite
CID 129199784
methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71262969
(12E,15S)-5,15-diamino-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-9-one
CID 155029074
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
CID 138403319
methyl N-[(14S)-14-[(6R)-6-(3-chloro-2,6-difluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 71260443
4-ethyl-2-[2-[(5-methoxy-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl)-methylamino]ethyl]benzaldehyde;formaldehyde;methanamine
CID 144902681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C(N)=O)[C@@H]1CCCCC(=O)Nc2ccccc2-c2cnc1[nH]2.
What is the InChIKey of 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?
The InChIKey is UVJASBHRQOAIJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11(17(19)24)12-6-3-5-9-16(23)21-14-8-4-2-7-13(14)15-10-20-18(12)22-15/h2,4,7-8,10,12H,1,3,5-6,9H2,(H2,19,24)(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 324.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).