N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide

C28H26ClN3O4S — CID 139756651

IUPACN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
SMILESCOc1ccc(-c2c(Cl)c(CN(C=O)C=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C28H26ClN3O4S/c1-35-22-9-8-19(12-23(22)36-2)25-26-20-10-11-31(13-18-6-4-3-5-7-18)15-24(20)37-28(26)30-21(27(25)29)14-32(16-33)17-34/h3-9,12,16-17H,10-11,13-15H2,1-2H3
InChIKeyULHAYFKYQUWVKC-UHFFFAOYSA-N
MW536.05 g/mol
LogP5.31
Rot. Bonds9

About N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide

N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide (PubChem CID 139756651) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide.

Molecular Properties

Compound NameN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
PubChem CID139756651
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC NameN-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide
SMILESCOc1ccc(-c2c(Cl)c(CN(C=O)C=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC
InChIInChI=1S/C28H26ClN3O4S/c1-35-22-9-8-19(12-23(22)36-2)25-26-20-10-11-31(13-18-6-4-3-5-7-18)15-24(20)37-28(26)30-21(27(25)29)14-32(16-33)17-34/h3-9,12,16-17H,10-11,13-15H2,1-2H3
InChIKeyULHAYFKYQUWVKC-UHFFFAOYSA-N
XLogP5.31
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide with MolForge

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Related Compounds

2-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-1-phenylpyrazolidin-3-one
CID 22452714
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]benzenesulfonamide
CID 12043617
1-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]piperidin-2-one
CID 22452753
11-benzyl-5-[(3,4-dimethoxyphenyl)methyl-methylamino]-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11648613
13-benzyl-4-(3,4-dimethoxyphenyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417762
13-benzyl-4-[(3,4-dimethoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1417924
12-chloro-11-(chloromethyl)-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene
CID 54556424
N-[[12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]ethanamine
CID 54236504
11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11681662
11-benzyl-5-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849421
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
CID 10578022
6-benzyl-2-[(3,4-dimethoxybenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide;hydrochloride
CID 16798247

Frequently Asked Questions

What is the IUPAC name of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide?
The IUPAC name of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide (CID 139756651) is N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide.
What is the SMILES notation for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide?
The canonical SMILES for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide is COc1ccc(-c2c(Cl)c(CN(C=O)C=O)nc3sc4c(c23)CCN(Cc2ccccc2)C4)cc1OC.
What is the InChIKey of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide?
The InChIKey is ULHAYFKYQUWVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-35-22-9-8-19(12-23(22)36-2)25-26-20-10-11-31(13-18-6-4-3-5-7-18)15-24(20)37-28(26)30-21(27(25)29)14-32(16-33)17-34/h3-9,12,16-17H,10-11,13-15H2,1-2H3.
What are the key properties of N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide?
N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide has a molecular weight of 536.05 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzyl-12-chloro-13-(3,4-dimethoxyphenyl)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-11-yl]methyl]-N-formylformamide is sourced from PubChem (CID 139756651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).