N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

C29H30FN5O4 — CID 139801484

IUPACN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C29H30FN5O4/c30-23-9-5-20(6-10-23)27(36)21-13-15-33(16-14-21)17-18-34(28-25-3-1-2-4-26(25)31-19-32-28)29(37)22-7-11-24(12-8-22)35(38)39/h5-12,19,21H,1-4,13-18H2
InChIKeyQILTZTFWZJHWEX-UHFFFAOYSA-N
MW531.59 g/mol
LogP4.64
Rot. Bonds8

About N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide

N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (PubChem CID 139801484) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
PubChem CID139801484
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC NameN-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide
SMILESO=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C29H30FN5O4/c30-23-9-5-20(6-10-23)27(36)21-13-15-33(16-14-21)17-18-34(28-25-3-1-2-4-26(25)31-19-32-28)29(37)22-7-11-24(12-8-22)35(38)39/h5-12,19,21H,1-4,13-18H2
InChIKeyQILTZTFWZJHWEX-UHFFFAOYSA-N
XLogP4.64
TPSA109.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The IUPAC name of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide (CID 139801484) is N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide.
What is the SMILES notation for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The canonical SMILES for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is O=C(c1ccc(F)cc1)C1CCN(CCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ncnc3c2CCCC3)CC1.
What is the InChIKey of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
The InChIKey is QILTZTFWZJHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O4/c30-23-9-5-20(6-10-23)27(36)21-13-15-33(16-14-21)17-18-34(28-25-3-1-2-4-26(25)31-19-32-28)29(37)22-7-11-24(12-8-22)35(38)39/h5-12,19,21H,1-4,13-18H2.
What are the key properties of N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide?
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide has a molecular weight of 531.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-4-nitro-N-(5,6,7,8-tetrahydroquinazolin-4-yl)benzamide is sourced from PubChem (CID 139801484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).