N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine

C32H35FN4O — CID 70973347

IUPACN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine
SMILESCc1noc(C)c1N(CCCc1ccccc1)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C32H35FN4O/c1-22-31(23(2)38-35-22)36(17-7-10-24-8-5-4-6-9-24)21-27-12-11-26-18-30-25(19-32(26,27)3)20-34-37(30)29-15-13-28(33)14-16-29/h4-6,8-9,13-16,18,20,27H,7,10-12,17,19,21H2,1-3H3/t27-,32+/m1/s1
InChIKeyPKSLFWCMAYRHDA-ZUKKLESISA-N
MW510.66 g/mol
LogP7.11
Rot. Bonds8

About N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine

N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine (PubChem CID 70973347) has the molecular formula C32H35FN4O and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine.

Molecular Properties

Compound NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine
PubChem CID70973347
Molecular FormulaC32H35FN4O
Molecular Weight510.66 g/mol
Exact Mass510.28
IUPAC NameN-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine
SMILESCc1noc(C)c1N(CCCc1ccccc1)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C32H35FN4O/c1-22-31(23(2)38-35-22)36(17-7-10-24-8-5-4-6-9-24)21-27-12-11-26-18-30-25(19-32(26,27)3)20-34-37(30)29-15-13-28(33)14-16-29/h4-6,8-9,13-16,18,20,27H,7,10-12,17,19,21H2,1-3H3/t27-,32+/m1/s1
InChIKeyPKSLFWCMAYRHDA-ZUKKLESISA-N
XLogP7.11
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine?
The IUPAC name of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine (CID 70973347) is N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine.
What is the SMILES notation for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine?
The canonical SMILES for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine is Cc1noc(C)c1N(CCCc1ccccc1)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine?
The InChIKey is PKSLFWCMAYRHDA-ZUKKLESISA-N. The full InChI is InChI=1S/C32H35FN4O/c1-22-31(23(2)38-35-22)36(17-7-10-24-8-5-4-6-9-24)21-27-12-11-26-18-30-25(19-32(26,27)3)20-34-37(30)29-15-13-28(33)14-16-29/h4-6,8-9,13-16,18,20,27H,7,10-12,17,19,21H2,1-3H3/t27-,32+/m1/s1.
What are the key properties of N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine?
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine has a molecular weight of 510.66 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl]-3,5-dimethyl-N-(3-phenylpropyl)-1,2-oxazol-4-amine is sourced from PubChem (CID 70973347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).