N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide

C32H34FN5O2 — CID 59490344

IUPACN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc1F
InChIInChI=1S/C32H34FN5O2/c1-38(2)17-7-6-16-34-32-35-20-23-18-27(25-8-4-5-9-26(25)30(23)37-32)21-10-13-24(14-11-21)36-31(39)22-12-15-29(40-3)28(33)19-22/h4-5,8-15,19-20,27H,6-7,16-18H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyZWFFZQCPJOYVSS-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.99
Rot. Bonds10

About N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide

N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide (PubChem CID 59490344) has the molecular formula C32H34FN5O2 and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide
PubChem CID59490344
Molecular FormulaC32H34FN5O2
Molecular Weight539.66 g/mol
Exact Mass539.27
IUPAC NameN-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc1F
InChIInChI=1S/C32H34FN5O2/c1-38(2)17-7-6-16-34-32-35-20-23-18-27(25-8-4-5-9-26(25)30(23)37-32)21-10-13-24(14-11-21)36-31(39)22-12-15-29(40-3)28(33)19-22/h4-5,8-15,19-20,27H,6-7,16-18H2,1-3H3,(H,36,39)(H,34,35,37)
InChIKeyZWFFZQCPJOYVSS-UHFFFAOYSA-N
XLogP5.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide?
The IUPAC name of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide (CID 59490344) is N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(C3Cc4cnc(NCCCCN(C)C)nc4-c4ccccc43)cc2)cc1F.
What is the InChIKey of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide?
The InChIKey is ZWFFZQCPJOYVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2/c1-38(2)17-7-6-16-34-32-35-20-23-18-27(25-8-4-5-9-26(25)30(23)37-32)21-10-13-24(14-11-21)36-31(39)22-12-15-29(40-3)28(33)19-22/h4-5,8-15,19-20,27H,6-7,16-18H2,1-3H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide?
N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide has a molecular weight of 539.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(dimethylamino)butylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 59490344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).