methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate

C25H29ClN2O4 — CID 135351794

IUPACmethyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C[C@@H]1CC[C@H]1CO)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C25H29ClN2O4/c1-31-24(30)21-8-9-22-23(27-21)28(12-17-4-5-18(17)13-29)14-25(15-32-22)10-2-3-16-11-19(26)6-7-20(16)25/h6-9,11,17-18,29H,2-5,10,12-15H2,1H3/t17-,18-,25?/m0/s1
InChIKeyDXCWANXDMGYJBV-DTECTHIISA-N
MW456.97 g/mol
LogP4.01
Rot. Bonds4

About methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate

methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate (PubChem CID 135351794) has the molecular formula C25H29ClN2O4 and a molecular weight of 456.97 g/mol. Its IUPAC name is methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
PubChem CID135351794
Molecular FormulaC25H29ClN2O4
Molecular Weight456.97 g/mol
Exact Mass456.18
IUPAC Namemethyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate
SMILESCOC(=O)c1ccc2c(n1)N(C[C@@H]1CC[C@H]1CO)CC1(CCCc3cc(Cl)ccc31)CO2
InChIInChI=1S/C25H29ClN2O4/c1-31-24(30)21-8-9-22-23(27-21)28(12-17-4-5-18(17)13-29)14-25(15-32-22)10-2-3-16-11-19(26)6-7-20(16)25/h6-9,11,17-18,29H,2-5,10,12-15H2,1H3/t17-,18-,25?/m0/s1
InChIKeyDXCWANXDMGYJBV-DTECTHIISA-N
XLogP4.01
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118916780
methyl 7-chloro-5'-[(2-formylcyclobutyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 137398486
methyl 5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 140924975
methyl (4S)-5'-[[(1R,2R)-2-(acetyloxymethyl)cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118910211
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S,6S)-4-hydroxy-6-methyloxan-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162456775
methyl 7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665675
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate;methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-[(4R)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159563237
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(S)-[(4S)-4-(hydroxymethyl)cyclohexen-1-yl]-methoxymethyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 159563238
methyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(2S)-1-oxopent-3-yn-2-yl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 167081320
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
7-chloro-5'-[[(1R,2R)-2-[(E)-2-methoxyethenyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665854

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate?
The IUPAC name of methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate (CID 135351794) is methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate.
What is the SMILES notation for methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate?
The canonical SMILES for methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate is COC(=O)c1ccc2c(n1)N(C[C@@H]1CC[C@H]1CO)CC1(CCCc3cc(Cl)ccc31)CO2.
What is the InChIKey of methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate?
The InChIKey is DXCWANXDMGYJBV-DTECTHIISA-N. The full InChI is InChI=1S/C25H29ClN2O4/c1-31-24(30)21-8-9-22-23(27-21)28(12-17-4-5-18(17)13-29)14-25(15-32-22)10-2-3-16-11-19(26)6-7-20(16)25/h6-9,11,17-18,29H,2-5,10,12-15H2,1H3/t17-,18-,25?/m0/s1.
What are the key properties of methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate?
methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydropyrido[3,2-b][1,4]oxazepine]-7'-carboxylate is sourced from PubChem (CID 135351794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).