(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid

C17H18N2O3 — CID 137460338

IUPAC(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
SMILESO=C(O)NCC1OCCCc2c(-c3ccncc3)cccc21
InChIInChI=1S/C17H18N2O3/c20-17(21)19-11-16-15-4-1-3-13(12-6-8-18-9-7-12)14(15)5-2-10-22-16/h1,3-4,6-9,16,19H,2,5,10-11H2,(H,20,21)
InChIKeyZLBRGKYFSRMYCN-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.02
Rot. Bonds3

About (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid

(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid (PubChem CID 137460338) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid.

Molecular Properties

Compound Name(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
PubChem CID137460338
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid
SMILESO=C(O)NCC1OCCCc2c(-c3ccncc3)cccc21
InChIInChI=1S/C17H18N2O3/c20-17(21)19-11-16-15-4-1-3-13(12-6-8-18-9-7-12)14(15)5-2-10-22-16/h1,3-4,6-9,16,19H,2,5,10-11H2,(H,20,21)
InChIKeyZLBRGKYFSRMYCN-UHFFFAOYSA-N
XLogP3.02
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methyl]carbamate
CID 137460468
N-[[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]cyclopropanamine;hydrochloride
CID 137460287
tert-butyl N-methyl-N-[(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]carbamate
CID 137460810
methyl N-[[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 137460155
(8-pyridin-4-yl-3,4-dihydro-2H-chromen-4-yl)methylcarbamic acid
CID 174232180
N,N-dimethyl-1-[(1R)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;N,N-dimethyl-1-[(1S)-5-pyridin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 160587545
tert-butyl N-[[(1S)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methyl]carbamate
CID 140959168
(4-pyridin-2-yl-1,3-dihydro-2-benzofuran-1-yl)methylcarbamic acid
CID 137460557
(4-pyridin-4-yl-1,3-dihydro-2-benzofuran-1-yl)methanol
CID 137460417
N-methyl-1-[(1R)-5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460178
N-methyl-1-(5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460383
bis(N-methyl-1-(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine);(5-phenyl-3,4-dihydro-1H-isochromen-1-yl)methanamine;(5-pyridin-3-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 167625946

Frequently Asked Questions

What is the IUPAC name of (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid?
The IUPAC name of (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid (CID 137460338) is (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid.
What is the SMILES notation for (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid?
The canonical SMILES for (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid is O=C(O)NCC1OCCCc2c(-c3ccncc3)cccc21.
What is the InChIKey of (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid?
The InChIKey is ZLBRGKYFSRMYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(21)19-11-16-15-4-1-3-13(12-6-8-18-9-7-12)14(15)5-2-10-22-16/h1,3-4,6-9,16,19H,2,5,10-11H2,(H,20,21).
What are the key properties of (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid?
(6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid has a molecular weight of 298.34 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pyridin-4-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methylcarbamic acid is sourced from PubChem (CID 137460338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).