11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one

C19H17ClN4O2 — CID 168957475

IUPAC11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(Cl)cc3ncnc1c23
InChIInChI=1S/C19H17ClN4O2/c1-3-23-18-17-15(21-11-22-18)8-13(20)9-16(17)24(19(23)25)10-12-4-6-14(26-2)7-5-12/h4-9,11H,3,10H2,1-2H3
InChIKeyPQCQQURKJNINHP-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.26
Rot. Bonds4

About 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one

11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one (PubChem CID 168957475) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one.

Molecular Properties

Compound Name11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
PubChem CID168957475
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
SMILESCCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(Cl)cc3ncnc1c23
InChIInChI=1S/C19H17ClN4O2/c1-3-23-18-17-15(21-11-22-18)8-13(20)9-16(17)24(19(23)25)10-12-4-6-14(26-2)7-5-12/h4-9,11H,3,10H2,1-2H3
InChIKeyPQCQQURKJNINHP-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one with MolForge

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Related Compounds

11-[dideuterio(hydroxy)methyl]-4-ethyl-12-fluoro-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one
CID 168957149
12-ethyl-10-[(4-methoxyphenyl)methyl]-11-oxo-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,6,8-pentaene-7-carbaldehyde
CID 168957399
7-chloro-4-N-ethyl-5-N-[(4-methoxyphenyl)methyl]quinazoline-4,5-diamine
CID 168957193
2,8-bis[(4-methoxyphenyl)methyl]-14,20-dimethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene
CID 46177394
(5R)-4-chloro-8-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 178042811
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
5-chloro-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]quinazoline
CID 87057095
13,14,15-trimethoxy-10-[(4-methoxyphenyl)methyl]-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaen-11-one
CID 10993680
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
9-chloro-2-[(4-methoxyphenyl)methyl]-2,10,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
CID 163259541
4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 134427795
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292

Frequently Asked Questions

What is the IUPAC name of 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The IUPAC name of 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one (CID 168957475) is 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one.
What is the SMILES notation for 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The canonical SMILES for 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one is CCN1C(=O)N(Cc2ccc(OC)cc2)c2cc(Cl)cc3ncnc1c23.
What is the InChIKey of 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
The InChIKey is PQCQQURKJNINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-3-23-18-17-15(21-11-22-18)8-13(20)9-16(17)24(19(23)25)10-12-4-6-14(26-2)7-5-12/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one?
11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one has a molecular weight of 368.82 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-4-ethyl-2-[(4-methoxyphenyl)methyl]-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-one is sourced from PubChem (CID 168957475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).