1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one

C16H26N2O — CID 20773232

IUPAC1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one
SMILESCC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H26N2O/c1-15(2,3)17-9-7-8-12-10-14(19)18(13(12)11-17)16(4,5)6/h7-8H,9-11H2,1-6H3
InChIKeyFLOHCRLXTCJTTG-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.94
Rot. Bonds

About 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one

1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one (PubChem CID 20773232) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one.

Molecular Properties

Compound Name1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one
PubChem CID20773232
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one
SMILESCC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)C(=O)C2
InChIInChI=1S/C16H26N2O/c1-15(2,3)17-9-7-8-12-10-14(19)18(13(12)11-17)16(4,5)6/h7-8H,9-11H2,1-6H3
InChIKeyFLOHCRLXTCJTTG-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,7-ditert-butyl-3,6-dihydro-2H-pyrrolo[2,3-c]azepin-8-one
CID 20773231
(3E)-2-propyl-3-propylidene-8H-cyclohepta[c]pyrrol-1-one
CID 142110493
ethane;4-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrol-2-one
CID 142450288
5-[(Z)-but-1-enyl]-1-methyl-4-[(Z)-prop-1-enyl]-3H-pyrrol-2-one
CID 143617851
1,6-Dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one
CID 143618185
ethane;4-ethenyl-1-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrol-2-one
CID 144098409
ethane;1-methyl-4,5-bis[(Z)-prop-1-enyl]-3H-pyrrol-2-one
CID 144584614
4-[(Z)-but-1-enyl]-1-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrol-2-one;ethane
CID 144584696
potassium;1,6-dimethyl-3H-cyclohepta[b]pyrrol-6-id-2-one;ethane
CID 153340929
1,6-Ditert-butyl-3,7-dihydropyrrolo[2,3-c]pyridin-2-one
CID 20773167
1,7-Ditert-butyl-3,6-dihydropyrrolo[2,3-c]azepine-2,8-dione
CID 20773233
4-[(Z)-but-1-enyl]-1-methyl-5-[(Z)-prop-1-enyl]-3H-pyrrol-2-one
CID 144584697

Frequently Asked Questions

What is the IUPAC name of 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one?
The IUPAC name of 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one (CID 20773232) is 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one.
What is the SMILES notation for 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one?
The canonical SMILES for 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one is CC(C)(C)N1CC=CC2=C(C1)N(C(C)(C)C)C(=O)C2.
What is the InChIKey of 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one?
The InChIKey is FLOHCRLXTCJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-15(2,3)17-9-7-8-12-10-14(19)18(13(12)11-17)16(4,5)6/h7-8H,9-11H2,1-6H3.
What are the key properties of 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one?
1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one has a molecular weight of 262.40 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-ditert-butyl-6,8-dihydro-3H-pyrrolo[2,3-c]azepin-2-one is sourced from PubChem (CID 20773232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).