1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

C30H35Cl2N7O4 — CID 123607682

IUPAC1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCOc1cc2c(nc1OC)CC(Oc1ccc(NC(=O)Nc3cc(Cl)ccc3N3CCN(C(C)C)CC3)c(Cl)c1)N=CN2
InChIInChI=1S/C30H35Cl2N7O4/c1-18(2)38-9-11-39(12-10-38)26-8-5-19(31)13-25(26)37-30(40)36-22-7-6-20(14-21(22)32)43-28-16-24-23(33-17-34-28)15-27(41-3)29(35-24)42-4/h5-8,13-15,17-18,28H,9-12,16H2,1-4H3,(H,33,34)(H2,36,37,40)
InChIKeyNIIQTWIDSBCOTP-UHFFFAOYSA-N
MW628.56 g/mol
LogP5.98
Rot. Bonds8

About 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea

1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (PubChem CID 123607682) has the molecular formula C30H35Cl2N7O4 and a molecular weight of 628.56 g/mol. Its IUPAC name is 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
PubChem CID123607682
Molecular FormulaC30H35Cl2N7O4
Molecular Weight628.56 g/mol
Exact Mass627.21
IUPAC Name1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea
SMILESCOc1cc2c(nc1OC)CC(Oc1ccc(NC(=O)Nc3cc(Cl)ccc3N3CCN(C(C)C)CC3)c(Cl)c1)N=CN2
InChIInChI=1S/C30H35Cl2N7O4/c1-18(2)38-9-11-39(12-10-38)26-8-5-19(31)13-25(26)37-30(40)36-22-7-6-20(14-21(22)32)43-28-16-24-23(33-17-34-28)15-27(41-3)29(35-24)42-4/h5-8,13-15,17-18,28H,9-12,16H2,1-4H3,(H,33,34)(H2,36,37,40)
InChIKeyNIIQTWIDSBCOTP-UHFFFAOYSA-N
XLogP5.98
TPSA112.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea with MolForge

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Related Compounds

1-(5-chloro-2-piperidin-1-ylphenyl)-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 112824885
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806049
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 7491964
nonan-5-yl N-[2-chloro-4-[(6,7-dimethoxy-1,4-dihydroquinazolin-4-yl)oxy]phenyl]carbamate
CID 58738985
N-cyclopropyl-5-[(2,4-dichlorophenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 42757365
4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 63082675
N-(2,4-dichlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 2653668
N-(5-chloro-2-morpholin-4-ylphenyl)-2-(4-methoxyphenoxy)acetamide
CID 1094305
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 7858169
(E)-N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7551849
1-(5-chloro-2-methoxyphenyl)-3-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]urea
CID 122357104
N-(5-chloro-2,4-dimethoxyphenyl)-2-(5-chloro-2-pyrrolidin-1-ylanilino)acetamide
CID 41397519

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea (CID 123607682) is 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is COc1cc2c(nc1OC)CC(Oc1ccc(NC(=O)Nc3cc(Cl)ccc3N3CCN(C(C)C)CC3)c(Cl)c1)N=CN2.
What is the InChIKey of 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
The InChIKey is NIIQTWIDSBCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N7O4/c1-18(2)38-9-11-39(12-10-38)26-8-5-19(31)13-25(26)37-30(40)36-22-7-6-20(14-21(22)32)43-28-16-24-23(33-17-34-28)15-27(41-3)29(35-24)42-4/h5-8,13-15,17-18,28H,9-12,16H2,1-4H3,(H,33,34)(H2,36,37,40).
What are the key properties of 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea?
1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea has a molecular weight of 628.56 g/mol, XLogP of 5.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[(7,8-dimethoxy-4,5-dihydro-1H-pyrido[3,2-d][1,3]diazepin-4-yl)oxy]phenyl]-3-[5-chloro-2-(4-propan-2-ylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 123607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).