(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C30H45FN4O5 — CID 169321776

IUPAC(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(F)c(OC2CCC(C)(C(N)NO)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H45FN4O5/c1-29(9-4-10-29)16-33-27(37)24-17-5-6-18(13-17)25(24)34-26(36)20-14-23(21(31)15-22(20)39-3)40-19-7-11-30(2,12-8-19)28(32)35-38/h14-15,17-19,24-25,28,35,38H,4-13,16,32H2,1-3H3,(H,33,37)(H,34,36)/t17-,18+,19?,24+,25-,28?,30?/m1/s1
InChIKeyYOIBWWCFXTZZON-NRWQBEHXSA-N
MW560.71 g/mol
LogP3.88
Rot. Bonds10

About (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 169321776) has the molecular formula C30H45FN4O5 and a molecular weight of 560.71 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID169321776
Molecular FormulaC30H45FN4O5
Molecular Weight560.71 g/mol
Exact Mass560.34
IUPAC Name(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCOc1cc(F)c(OC2CCC(C)(C(N)NO)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H45FN4O5/c1-29(9-4-10-29)16-33-27(37)24-17-5-6-18(13-17)25(24)34-26(36)20-14-23(21(31)15-22(20)39-3)40-19-7-11-30(2,12-8-19)28(32)35-38/h14-15,17-19,24-25,28,35,38H,4-13,16,32H2,1-3H3,(H,33,37)(H,34,36)/t17-,18+,19?,24+,25-,28?,30?/m1/s1
InChIKeyYOIBWWCFXTZZON-NRWQBEHXSA-N
XLogP3.88
TPSA134.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 169321776) is (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(F)c(OC2CCC(C)(C(N)NO)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YOIBWWCFXTZZON-NRWQBEHXSA-N. The full InChI is InChI=1S/C30H45FN4O5/c1-29(9-4-10-29)16-33-27(37)24-17-5-6-18(13-17)25(24)34-26(36)20-14-23(21(31)15-22(20)39-3)40-19-7-11-30(2,12-8-19)28(32)35-38/h14-15,17-19,24-25,28,35,38H,4-13,16,32H2,1-3H3,(H,33,37)(H,34,36)/t17-,18+,19?,24+,25-,28?,30?/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 560.71 g/mol, XLogP of 3.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 169321776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).