N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide

C23H27FN4O2 — CID 135619232

IUPACN-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/t16-/m0/s1
InChIKeyAKCIHCAMLCRUSC-INIZCTEOSA-N
MW410.49 g/mol
LogP3.78
Rot. Bonds9

About N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide

N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide (PubChem CID 135619232) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
PubChem CID135619232
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC NameN-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
SMILESC[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/t16-/m0/s1
InChIKeyAKCIHCAMLCRUSC-INIZCTEOSA-N
XLogP3.78
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
N-(6-aminohexyl)-4-hexyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135542785
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
CID 135619400
1-(6-aminohexyl)-3-(2,6-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135449474
1-(6-aminohexyl)-3-naphthalen-1-yl-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135516976
N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]cyclopentanecarboxamide
CID 135619367
(E)-N-(6-aminohexyl)-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-3-phenylprop-2-enamide
CID 135622575
1-(6-aminohexyl)-3-(3-methoxyphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
CID 135500162
N-(6-aminohexyl)-3,5,5-trimethyl-N-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]hexanamide
CID 135533966
3-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylbenzamide
CID 135722195
2-[1-[(3-fluorophenyl)methyl-methylamino]ethyl]-3H-quinazolin-4-one
CID 136952627
6-[[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]-(3-phenylpropanoyl)amino]hexylazanium
CID 135622605

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide?
The IUPAC name of N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide (CID 135619232) is N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide?
The canonical SMILES for N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide is C[C@@H](c1nc2ccccc2c(=O)[nH]1)N(CCCCCCN)C(=O)c1cccc(F)c1.
What is the InChIKey of N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide?
The InChIKey is AKCIHCAMLCRUSC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-16(21-26-20-12-5-4-11-19(20)22(29)27-21)28(14-7-3-2-6-13-25)23(30)17-9-8-10-18(24)15-17/h4-5,8-12,15-16H,2-3,6-7,13-14,25H2,1H3,(H,26,27,29)/t16-/m0/s1.
What are the key properties of N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide?
N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide has a molecular weight of 410.49 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexyl)-3-fluoro-N-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 135619232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).