[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

C30H28FN5O2 — CID 138490977

IUPAC[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1
InChIInChI=1S/C30H28FN5O2/c31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34/h1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2/t23-/m1/s1
InChIKeyLIIIMFCUVRIFDK-HSZRJFAPSA-N
MW509.59 g/mol
LogP4.80
Rot. Bonds4

About [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (PubChem CID 138490977) has the molecular formula C30H28FN5O2 and a molecular weight of 509.59 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
PubChem CID138490977
Molecular FormulaC30H28FN5O2
Molecular Weight509.59 g/mol
Exact Mass509.22
IUPAC Name[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone
SMILESN[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1
InChIInChI=1S/C30H28FN5O2/c31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34/h1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2/t23-/m1/s1
InChIKeyLIIIMFCUVRIFDK-HSZRJFAPSA-N
XLogP4.80
TPSA78.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone (CID 138490977) is [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is N[C@@H]1CCCN(C(=O)c2cc3c4c(c2)nc(-c2cc5ccccc5n2Cc2ccc(F)cc2)n4CCO3)C1.
What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
The InChIKey is LIIIMFCUVRIFDK-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28FN5O2/c31-22-9-7-19(8-10-22)17-36-25-6-2-1-4-20(25)15-26(36)29-33-24-14-21(16-27-28(24)35(29)12-13-38-27)30(37)34-11-3-5-23(32)18-34/h1-2,4,6-10,14-16,23H,3,5,11-13,17-18,32H2/t23-/m1/s1.
What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone?
[(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone has a molecular weight of 509.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopiperidin-1-yl]-[2-[1-[(4-fluorophenyl)methyl]indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-6-yl]methanone is sourced from PubChem (CID 138490977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).