N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide

C18H15BrN4O2 — CID 126673821

IUPACN-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide
SMILESO=C(Nc1cccc2c1NCC[C@H](Br)O2)c1ccc2cncnc2c1
InChIInChI=1S/C18H15BrN4O2/c19-16-6-7-21-17-13(2-1-3-15(17)25-16)23-18(24)11-4-5-12-9-20-10-22-14(12)8-11/h1-5,8-10,16,21H,6-7H2,(H,23,24)/t16-/m1/s1
InChIKeyQGVGURNJTACCDJ-MRXNPFEDSA-N
MW399.25 g/mol
LogP3.80
Rot. Bonds2

About N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide

N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide (PubChem CID 126673821) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide
PubChem CID126673821
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC NameN-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide
SMILESO=C(Nc1cccc2c1NCC[C@H](Br)O2)c1ccc2cncnc2c1
InChIInChI=1S/C18H15BrN4O2/c19-16-6-7-21-17-13(2-1-3-15(17)25-16)23-18(24)11-4-5-12-9-20-10-22-14(12)8-11/h1-5,8-10,16,21H,6-7H2,(H,23,24)/t16-/m1/s1
InChIKeyQGVGURNJTACCDJ-MRXNPFEDSA-N
XLogP3.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide?
The IUPAC name of N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide (CID 126673821) is N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide?
The canonical SMILES for N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide is O=C(Nc1cccc2c1NCC[C@H](Br)O2)c1ccc2cncnc2c1.
What is the InChIKey of N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide?
The InChIKey is QGVGURNJTACCDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-16-6-7-21-17-13(2-1-3-15(17)25-16)23-18(24)11-4-5-12-9-20-10-22-14(12)8-11/h1-5,8-10,16,21H,6-7H2,(H,23,24)/t16-/m1/s1.
What are the key properties of N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide?
N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide has a molecular weight of 399.25 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl]quinazoline-7-carboxamide is sourced from PubChem (CID 126673821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).