benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

C34H30ClFN2O6 — CID 58984682

IUPACbenzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCOCc3ccccc3)cc2Cl)CC1=O)OCc1ccccc1
InChIInChI=1S/C34H30ClFN2O6/c35-30-18-28(43-16-15-42-22-24-7-3-1-4-8-24)12-13-29(30)34(41)38-20-32(39)37(19-26-17-27(36)11-14-31(26)38)21-33(40)44-23-25-9-5-2-6-10-25/h1-14,17-18H,15-16,19-23H2
InChIKeyNAEAUYDIHVPTJV-UHFFFAOYSA-N
MW617.07 g/mol
LogP5.81
Rot. Bonds11

About benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate

benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (PubChem CID 58984682) has the molecular formula C34H30ClFN2O6 and a molecular weight of 617.07 g/mol. Its IUPAC name is benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
PubChem CID58984682
Molecular FormulaC34H30ClFN2O6
Molecular Weight617.07 g/mol
Exact Mass616.18
IUPAC Namebenzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
SMILESO=C(CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCOCc3ccccc3)cc2Cl)CC1=O)OCc1ccccc1
InChIInChI=1S/C34H30ClFN2O6/c35-30-18-28(43-16-15-42-22-24-7-3-1-4-8-24)12-13-29(30)34(41)38-20-32(39)37(19-26-17-27(36)11-14-31(26)38)21-33(40)44-23-25-9-5-2-6-10-25/h1-14,17-18H,15-16,19-23H2
InChIKeyNAEAUYDIHVPTJV-UHFFFAOYSA-N
XLogP5.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The IUPAC name of benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate (CID 58984682) is benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate.
What is the SMILES notation for benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The canonical SMILES for benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is O=C(CN1Cc2cc(F)ccc2N(C(=O)c2ccc(OCCOCc3ccccc3)cc2Cl)CC1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
The InChIKey is NAEAUYDIHVPTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClFN2O6/c35-30-18-28(43-16-15-42-22-24-7-3-1-4-8-24)12-13-29(30)34(41)38-20-32(39)37(19-26-17-27(36)11-14-31(26)38)21-33(40)44-23-25-9-5-2-6-10-25/h1-14,17-18H,15-16,19-23H2.
What are the key properties of benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate?
benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate has a molecular weight of 617.07 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[1-[2-chloro-4-(2-phenylmethoxyethoxy)benzoyl]-7-fluoro-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 58984682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).