[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate

C45H49ClF2N3O8P — CID 143538141

IUPAC[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOc1ccc(CN(C(=O)C(C)C2N(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C3CP(C)CC32Cc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2CC2)cc1C
InChIInChI=1S/C45H49ClF2N3O8P/c1-28-21-32(14-19-38(28)56-3)24-49(34-15-16-34)43(52)29(2)42-45(23-31-12-10-30(11-13-31)8-6-20-57-41-37(48)18-17-36(47)40(41)46)27-60(4)26-39(45)50(42)44(53)59-35-9-5-7-33(22-35)25-58-51(54)55/h5,7,9-14,17-19,21-22,29,34,39,42H,6,8,15-16,20,23-27H2,1-4H3
InChIKeyOEEXZPCDZGQQNJ-UHFFFAOYSA-N
MW864.32 g/mol
LogP9.39
Rot. Bonds17

About [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate

[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 143538141) has the molecular formula C45H49ClF2N3O8P and a molecular weight of 864.32 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID143538141
Molecular FormulaC45H49ClF2N3O8P
Molecular Weight864.32 g/mol
Exact Mass863.29
IUPAC Name[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate
SMILESCOc1ccc(CN(C(=O)C(C)C2N(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C3CP(C)CC32Cc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2CC2)cc1C
InChIInChI=1S/C45H49ClF2N3O8P/c1-28-21-32(14-19-38(28)56-3)24-49(34-15-16-34)43(52)29(2)42-45(23-31-12-10-30(11-13-31)8-6-20-57-41-37(48)18-17-36(47)40(41)46)27-60(4)26-39(45)50(42)44(53)59-35-9-5-7-33(22-35)25-58-51(54)55/h5,7,9-14,17-19,21-22,29,34,39,42H,6,8,15-16,20,23-27H2,1-4H3
InChIKeyOEEXZPCDZGQQNJ-UHFFFAOYSA-N
XLogP9.39
TPSA120.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.32
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate (CID 143538141) is [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate is COc1ccc(CN(C(=O)C(C)C2N(C(=O)Oc3cccc(CO[N+](=O)[O-])c3)C3CP(C)CC32Cc2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C2CC2)cc1C.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is OEEXZPCDZGQQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClF2N3O8P/c1-28-21-32(14-19-38(28)56-3)24-49(34-15-16-34)43(52)29(2)42-45(23-31-12-10-30(11-13-31)8-6-20-57-41-37(48)18-17-36(47)40(41)46)27-60(4)26-39(45)50(42)44(53)59-35-9-5-7-33(22-35)25-58-51(54)55/h5,7,9-14,17-19,21-22,29,34,39,42H,6,8,15-16,20,23-27H2,1-4H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate?
[3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 864.32 g/mol, XLogP of 9.39, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 1-[[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]methyl]-7-[1-[cyclopropyl-[(4-methoxy-3-methylphenyl)methyl]amino]-1-oxopropan-2-yl]-3-methyl-6-aza-3-phosphabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 143538141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).