N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide

C28H31FN2O3 — CID 53320139

IUPACN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1
InChIInChI=1S/C28H31FN2O3/c29-21-3-1-2-20(12-21)25(33)30-17-26-8-9-28(34-26)24-13-19-6-7-22(32)14-23(19)27(28,16-26)10-11-31(24)15-18-4-5-18/h1-3,6-7,12,14,18,24,32H,4-5,8-11,13,15-17H2,(H,30,33)/t24-,26+,27-,28-/m1/s1
InChIKeyOJCXMVRJVNDHHZ-KCPYNUOSSA-N
MW462.57 g/mol
LogP3.93
Rot. Bonds5

About N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide

N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide (PubChem CID 53320139) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide
PubChem CID53320139
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC NameN-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide
SMILESO=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1
InChIInChI=1S/C28H31FN2O3/c29-21-3-1-2-20(12-21)25(33)30-17-26-8-9-28(34-26)24-13-19-6-7-22(32)14-23(19)27(28,16-26)10-11-31(24)15-18-4-5-18/h1-3,6-7,12,14,18,24,32H,4-5,8-11,13,15-17H2,(H,30,33)/t24-,26+,27-,28-/m1/s1
InChIKeyOJCXMVRJVNDHHZ-KCPYNUOSSA-N
XLogP3.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide (CID 53320139) is N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide is O=C(NC[C@@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1cccc(F)c1.
What is the InChIKey of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide?
The InChIKey is OJCXMVRJVNDHHZ-KCPYNUOSSA-N. The full InChI is InChI=1S/C28H31FN2O3/c29-21-3-1-2-20(12-21)25(33)30-17-26-8-9-28(34-26)24-13-19-6-7-22(32)14-23(19)27(28,16-26)10-11-31(24)15-18-4-5-18/h1-3,6-7,12,14,18,24,32H,4-5,8-11,13,15-17H2,(H,30,33)/t24-,26+,27-,28-/m1/s1.
What are the key properties of N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide?
N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide has a molecular weight of 462.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-hydroxy-18-oxa-17-azapentacyclo[7.5.3.110,13.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 53320139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).